ABSTRACT
In the modern era, the major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues and fulfill energy production at a low cost. Density functional theory and the Cambridge Serial Total Energy Package (CASTEP) are used to examine the characteristics of the cubic inorganic perovskites RPbBr3 (R = Cs, Hg, and Ga). In the context of the generalized gradient approximation (GGA), the ultrasoft pseudo-potential plane wave technique and the Perdew-Burke-Ernzerhof exchange-correlation functional are used for investigations. Structural, mechanical, electronics, and optical properties are investigated using CASTEP code. According to structural properties, compounds have a cubic nature with space 221 (Pm3m). Compounds formation energy (- 3.46, - 2.21, and - 3.14 eV)of (CsPbBr3, HgPbBr3, and GaPbBr3) and phonon calculations are studied and find that compounds are stable. The results of our investigation show that the compounds have narrow bandgaps of direct kind, with 1.85 eV for CsPbBr3, 1.56 eV for HgPbBr3, and 1.71 eV for GaPbBr3, respectively, indicating that they may be used to improve conductivity. Additionally, anisotropy (2.135, 3.651, 10.602), Pugh's ratio (1.87, 2.25, 2.14), and Poison's ratio (0.27, 0.31, 0.29) are traits that the compounds (CsPbBr3, HgPbBr3, GaPbBr3) display a ductile nature. The CsPbBr3 compound showed significant optical conductivity and absorption in terms of their optical properties, especially in the visible region, which makes them suitable for use in solar cell applications as well as for LED applications.
ABSTRACT
Investigating novel compounds has become necessary due to the need for sophisticated materials in optoelectronic devices and spintronics. Because of their unique properties, magnesium-based spinels MgSm2X4 (X = S and Se) are very promising for these applications. We used the spin-polarized PBEsol for structural properties and the PBEsol functional for mechanical behavior, both using the WIEN2k code. Both compounds' stability in the magnetic and non-magnetic phases was validated by the Birch-Murnaghan equation of state, and their stability in the cubic phase was verified by the Born stability criterion. Their ductile character was shown by the computation of Pugh's ratio and Poisson ratio. Both MgSm2S4 and MgSm2Se4 display metallic behavior in the spin-up channel and semiconducting behavior in the spin-down channel, indicating a half-metallic nature, according to TB-mBJ potential calculations. With total magnetic moments of 20 µB, both materials showed ferromagnetic properties. Samarium ions contributed 5.27 µB for MgSm2S4 and 5.34 µB for MgSm2Se4. Furthermore, we computed optical parameters in the energy range of 0 to 15 eV, such as absorption, extinction coefficient, reflectivity, dielectric function, and refractive index. Our results demonstrate the potential of MgSm2X4 spinels for future technological developments by revealing their prospective optoelectronic and spintronic applications.
Subject(s)
Samarium , Samarium/chemistry , Magnesium/chemistry , Magnesium Compounds/chemistry , Electronics , Aluminum Oxide , Magnesium OxideABSTRACT
[This corrects the article DOI: 10.1039/D3RA02640J.].
ABSTRACT
Objective: Identifying the burden of disease and the condition of the Saudi population is in high demand from both a surveillance and analytical standpoint. The objective of this study was to determine the most prevalent infections among hospitalized patients (both community-acquired and hospital-acquired), the antibiotics prescribing pattern, and their relationship with patient characteristics like age and gender. Methods: A retrospective study was conducted comprising 2646 patients with infectious diseases or complications admitted to a tertiary hospital in the Hail region of Saudi Arabia. A standardized form was used to collect information from patient's medical records. Demographic data such as age, gender, prescribed antibiotics, and culture-sensitivity tests were included in the study. Results: Males represented about two-thirds (66.5%, n = 1760) of the patients. Most patients (45.9%) who suffered from infectious diseases were between the ages of 20 and 39. The most prevalent infectious ailment was respiratory tract infection (17.65%, n = 467). Furthermore, the most common multiple infectious diseases were gallbladder calculi with cholecystitis (40.3%, n = 69). Similarly, COVID-19 had the greatest impact on people over 60. Beta-lactam antibiotics were the most commonly prescribed (37.6%), followed by fluoroquinolones (26.26%) and macrolides (13.45%). But performing culture sensitivity tests were rather uncommon (3.8%, n = 101). For multiple infections, beta-lactam antibiotics (such as amoxicillin and cefuroxime) were the most commonly prescribed antibiotics (2.26%, n = 60), followed by macrolides (such as azithromycin and Clindamycin) and fluoroquinolones (eg, ciprofloxacin and levofloxacin). Conclusion: Respiratory tract infections are the most prevalent infectious disease among hospital patients, who are primarily in their 20s. The frequency of performing culture tests is low. Therefore, it is important to promote culture sensitivity testing in order to support the prudent use of antibiotics. Guidelines for anti-microbial stewardship programs are also highly recommended.
ABSTRACT
To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl3 (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code. In this study, the research makes use of the WIEN2K simulation code, employing the plane-wave and self-consistent (PWSCF) approach. The cut-off energy, responsible for distinguishing core and valence states, is established at -6.0 Ry. To guarantee well-converged solutions with 2000 K points, parameters of RMT × Kmax = 7.0 are selected, where RMT represents the smallest muffin-tin radius and Kmax denotes the plane wave cut-off. Convergence is determined to be attained when the overall energy of the system remains unchanged during self-consistent calculations, reaching a threshold of 0.001 Ry. We observe structural stability of these materials using the Birch-Murnaghan fit, tolerance factor and formation energy. The tolerance factor for LiMgCl3 and LiBeCl3 are 1.03 and 0.857, while the formation energy for LiMgCl3 and LiBeCl3 are -7.39 eV and -8.92 eV respectively, confirming these to be stable structurally. We evaluate the electronic properties of the current materials, shedding light on their nature, by using the suggested modified Becke-Johnson potential. It turns out that they are indirect insulators, with calculated band gaps of 4.02 and 4.07 eV for LiMgCl3 and LiBeCl3, respectively. For both materials, we also calculate the density of states (DOS), and our findings regarding the band gap energies are consistent with the band structure. It is observed that both materials exhibit transparency to low-energy photons, with absorption and optical conduction occurring in the UV range. These compounds are mechanically stable, according to the elastic investigation, however LiBeCl3 shows higher resistance to compressive and shear loads as well as resistance to shape change. On the other hand, LiMgCl3 exhibits weaker resistance to changes in volume. Furthermore, we discovered that none of the compounds are entirely isotropic, and specifically, LiMgCl3 and LiBeCl3 are brittle in nature. These materials appear to be potential candidates for use in optoelectronic devices based on our analysis of their optical properties. Our findings may provide comprehensive insight, invoking experimental studies for further investigations.